[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate

C18H16N2O3 — CID 2572483

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H16N2O3/c1-12-4-3-5-16(13(12)2)18(22)23-11-17(21)20-15-8-6-14(10-19)7-9-15/h3-9H,11H2,1-2H3,(H,20,21)
InChIKeyOSAAPXREJYHRID-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.97
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate

[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 2572483) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID2572483
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H16N2O3/c1-12-4-3-5-16(13(12)2)18(22)23-11-17(21)20-15-8-6-14(10-19)7-9-15/h3-9H,11H2,1-2H3,(H,20,21)
InChIKeyOSAAPXREJYHRID-UHFFFAOYSA-N
XLogP2.97
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
CID 7765240
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982132
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
N-(4-cyanophenyl)-2,3-dimethylbenzamide
CID 24705905
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596149
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate (CID 2572483) is [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1C.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is OSAAPXREJYHRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-4-3-5-16(13(12)2)18(22)23-11-17(21)20-15-8-6-14(10-19)7-9-15/h3-9H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 308.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 2572483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).